CID 244995

4-bromobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H4BrNOS
SMILES
C1=CC(=CC=C1C(=O)N=C=S)Br
InChI
InChI=1S/C8H4BrNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
InChIKey
UQIQCOFQWXQZRI-UHFFFAOYSA-N
Compound name
4-bromobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

240.9197 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.92698 129.3
[M+Na]+ 263.90892 132.5
[M+NH4]+ 258.95352 134.6
[M+K]+ 279.88286 131.1
[M-H]- 239.91242 130.7
[M+Na-2H]- 261.89437 133.9
[M]+ 240.91915 129.3
[M]- 240.92025 129.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe